Franck–Condon factors—Computational approaches and recent developments

Abstract: Algorithms and methodologies for the calculation of Franck–Condon integrals are reviewed. Starting from the standard approach based on the Cartesian representation of the normal modes and the use of Duschinsky's transformation and recursion formulas, methods for treating large displacements of the equilibrium positions and anharmonic and non-Condon effects are considered. Finally, focusing attention on problems arising from the use of recurrence relations, some of the proposed solutions are critically reviewed along with new alternative approaches.